10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one

C21H25F2N5O2 — CID 155852321

IUPAC10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1cccc(CN2CCCC3(CN(C(=O)c4nccn4C)CC(F)(F)C3)C2=O)n1
InChIInChI=1S/C21H25F2N5O2/c1-15-5-3-6-16(25-15)11-27-9-4-7-20(19(27)30)12-21(22,23)14-28(13-20)18(29)17-24-8-10-26(17)2/h3,5-6,8,10H,4,7,9,11-14H2,1-2H3
InChIKeyNEDCBPYHDWKKQE-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.41
Rot. Bonds3

About 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one

10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one (PubChem CID 155852321) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
PubChem CID155852321
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
SMILESCc1cccc(CN2CCCC3(CN(C(=O)c4nccn4C)CC(F)(F)C3)C2=O)n1
InChIInChI=1S/C21H25F2N5O2/c1-15-5-3-6-16(25-15)11-27-9-4-7-20(19(27)30)12-21(22,23)14-28(13-20)18(29)17-24-8-10-26(17)2/h3,5-6,8,10H,4,7,9,11-14H2,1-2H3
InChIKeyNEDCBPYHDWKKQE-UHFFFAOYSA-N
XLogP2.41
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-butyl-10,10-difluoro-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 131660787
10,10-difluoro-8-[(3-methylimidazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155858268
(5R)-2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372107
9-(6-methylpyridine-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131651209
9-(2-methylbenzoyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131679704
2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-2-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155832658
2-[(6-methyl-2-pyridinyl)methyl]-9-(pyridine-3-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155824786
(5S)-9-(5-methylfuran-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97372108
2-[(6-methyl-2-pyridinyl)methyl]-9-(thiophene-3-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131680510
(5S)-9-(furan-3-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97372094
9-(2-cyclopropylacetyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 98897514
2-[(6-methyl-2-pyridinyl)methyl]-9-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131685243

Frequently Asked Questions

What is the IUPAC name of 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one (CID 155852321) is 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one is Cc1cccc(CN2CCCC3(CN(C(=O)c4nccn4C)CC(F)(F)C3)C2=O)n1.
What is the InChIKey of 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
The InChIKey is NEDCBPYHDWKKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-15-5-3-6-16(25-15)11-27-9-4-7-20(19(27)30)12-21(22,23)14-28(13-20)18(29)17-24-8-10-26(17)2/h3,5-6,8,10H,4,7,9,11-14H2,1-2H3.
What are the key properties of 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one?
10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one has a molecular weight of 417.46 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-difluoro-8-(1-methylimidazole-2-carbonyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 155852321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).